spermine   

GtoPdb Ligand ID: 710

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 76.1
Molecular weight 202.22
XLogP -0.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES NCCCNCCCCNCCCN
Isomeric SMILES NCCCNCCCCNCCCN
InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
InChI Key PFNFFQXMRSDOHW-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
N,N'-bis(3-aminopropyl)butane-1,4-diamine
Database Links
BindingDB Ligand 50009369
CAS Registry No. 71-44-3 (source: DrugBank)
ChEBI CHEBI:15746
ChEMBL Ligand CHEMBL23194
DrugBank Ligand DB00127
GtoPdb PubChem SID 135651562
PubChem CID 1103
RCSB PDB Ligand SPM
Search Google for chemical match using the InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PFNFFQXMRSDOHW
Search UniChem for chemical match using the InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PFNFFQXMRSDOHW
Wikipedia Spermine